data_6MY # _chem_comp.id 6MY _chem_comp.name "(1S)-1,5-anhydro-1-(5-phenyl-1H-imidazol-2-yl)-D-glucitol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-10 _chem_comp.pdbx_modified_date 2016-08-18 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 306.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6MY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5JTT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 6MY C6 C1 C 0 1 Y N N 36.160 24.898 31.941 3.885 0.068 0.046 C6 6MY 1 6MY C8 C2 C 0 1 Y N N 37.658 25.996 33.491 6.187 0.077 0.732 C8 6MY 2 6MY N5 N1 N 0 1 Y N N 34.614 24.030 30.108 1.391 0.025 -0.497 N5 6MY 3 6MY C9 C3 C 0 1 Y N N 36.601 26.208 34.384 6.575 0.271 -0.581 C9 6MY 4 6MY "O6'" O1 O 0 1 N N N 33.301 18.785 27.303 -3.164 3.531 -0.167 "O6'" 6MY 5 6MY "C6'" C4 C 0 1 N N N 32.272 19.549 27.931 -3.840 2.367 0.312 "C6'" 6MY 6 6MY "C5'" C5 C 0 1 N N R 32.399 21.016 27.550 -3.191 1.117 -0.285 "C5'" 6MY 7 6MY "C4'" C6 C 0 1 N N S 32.554 21.235 26.032 -3.990 -0.121 0.128 "C4'" 6MY 8 6MY "O4'" O2 O 0 1 N N N 31.376 20.821 25.328 -5.315 -0.033 -0.400 "O4'" 6MY 9 6MY "O5'" O3 O 0 1 N N N 33.514 21.593 28.244 -1.850 1.000 0.196 "O5'" 6MY 10 6MY "C1'" C7 C 0 1 N N S 33.643 23.006 28.035 -1.140 -0.126 -0.323 "C1'" 6MY 11 6MY "C2'" C8 C 0 1 N N R 33.966 23.260 26.555 -1.857 -1.414 0.089 "C2'" 6MY 12 6MY "O2'" O4 O 0 1 N N N 34.145 24.650 26.276 -1.181 -2.539 -0.476 "O2'" 6MY 13 6MY "C3'" C9 C 0 1 N N R 32.842 22.683 25.677 -3.300 -1.373 -0.423 "C3'" 6MY 14 6MY "O3'" O5 O 0 1 N N N 33.159 22.738 24.274 -3.998 -2.538 0.019 "O3'" 6MY 15 6MY C1 C10 C 0 1 Y N N 34.756 23.464 28.907 0.263 -0.133 0.228 C1 6MY 16 6MY N2 N2 N 0 1 Y N N 36.093 23.344 28.645 0.584 -0.294 1.483 N2 6MY 17 6MY C3 C11 C 0 1 Y N N 36.783 23.849 29.696 1.914 -0.246 1.615 C3 6MY 18 6MY C4 C12 C 0 1 Y N N 35.865 24.248 30.633 2.449 -0.046 0.380 C4 6MY 19 6MY C7 C13 C 0 1 Y N N 37.448 25.329 32.283 4.848 -0.024 1.051 C7 6MY 20 6MY C10 C14 C 0 1 Y N N 35.326 25.778 34.037 5.625 0.363 -1.583 C10 6MY 21 6MY C11 C15 C 0 1 Y N N 35.125 25.121 32.827 4.284 0.264 -1.277 C11 6MY 22 6MY H1 H1 H 0 1 N N N 38.647 26.352 33.739 6.933 0.006 1.510 H1 6MY 23 6MY H2 H2 H 0 1 N N N 33.746 24.256 30.550 1.446 0.159 -1.457 H2 6MY 24 6MY H3 H3 H 0 1 N N N 36.774 26.699 35.330 7.624 0.351 -0.826 H3 6MY 25 6MY H4 H4 H 0 1 N N N 33.212 17.871 27.548 -3.523 4.362 0.172 H4 6MY 26 6MY H5 H5 H 0 1 N N N 31.291 19.173 27.606 -3.771 2.328 1.399 H5 6MY 27 6MY H6 H6 H 0 1 N N N 32.360 19.448 29.023 -4.889 2.408 0.016 H6 6MY 28 6MY H7 H7 H 0 1 N N N 31.478 21.527 27.867 -3.181 1.197 -1.372 H7 6MY 29 6MY H8 H8 H 0 1 N N N 33.406 20.628 25.693 -4.035 -0.180 1.216 H8 6MY 30 6MY H9 H9 H 0 1 N N N 31.182 19.915 25.540 -5.878 -0.786 -0.176 H9 6MY 31 6MY H10 H10 H 0 1 N N N 32.713 23.529 28.302 -1.103 -0.062 -1.411 H10 6MY 32 6MY H11 H11 H 0 1 N N N 34.893 22.719 26.314 -1.859 -1.499 1.176 H11 6MY 33 6MY H12 H12 H 0 1 N N N 34.840 24.996 26.823 -1.582 -3.391 -0.256 H12 6MY 34 6MY H13 H13 H 0 1 N N N 31.931 23.270 25.865 -3.299 -1.338 -1.513 H13 6MY 35 6MY H14 H14 H 0 1 N N N 33.344 23.636 24.026 -3.615 -3.369 -0.294 H14 6MY 36 6MY H16 H16 H 0 1 N N N 37.857 23.923 29.780 2.466 -0.349 2.538 H16 6MY 37 6MY H17 H17 H 0 1 N N N 38.276 25.146 31.614 4.547 -0.175 2.078 H17 6MY 38 6MY H18 H18 H 0 1 N N N 34.495 25.953 34.704 5.935 0.515 -2.607 H18 6MY 39 6MY H19 H19 H 0 1 N N N 34.133 24.776 32.574 3.543 0.336 -2.060 H19 6MY 40 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 6MY "O3'" "C3'" SING N N 1 6MY "O4'" "C4'" SING N N 2 6MY "C3'" "C4'" SING N N 3 6MY "C3'" "C2'" SING N N 4 6MY "C4'" "C5'" SING N N 5 6MY "O2'" "C2'" SING N N 6 6MY "C2'" "C1'" SING N N 7 6MY "O6'" "C6'" SING N N 8 6MY "C5'" "C6'" SING N N 9 6MY "C5'" "O5'" SING N N 10 6MY "C1'" "O5'" SING N N 11 6MY "C1'" C1 SING N N 12 6MY N2 C1 DOUB Y N 13 6MY N2 C3 SING Y N 14 6MY C1 N5 SING Y N 15 6MY C3 C4 DOUB Y N 16 6MY N5 C4 SING Y N 17 6MY C4 C6 SING N N 18 6MY C6 C7 DOUB Y N 19 6MY C6 C11 SING Y N 20 6MY C7 C8 SING Y N 21 6MY C11 C10 DOUB Y N 22 6MY C8 C9 DOUB Y N 23 6MY C10 C9 SING Y N 24 6MY C8 H1 SING N N 25 6MY N5 H2 SING N N 26 6MY C9 H3 SING N N 27 6MY "O6'" H4 SING N N 28 6MY "C6'" H5 SING N N 29 6MY "C6'" H6 SING N N 30 6MY "C5'" H7 SING N N 31 6MY "C4'" H8 SING N N 32 6MY "O4'" H9 SING N N 33 6MY "C1'" H10 SING N N 34 6MY "C2'" H11 SING N N 35 6MY "O2'" H12 SING N N 36 6MY "C3'" H13 SING N N 37 6MY "O3'" H14 SING N N 38 6MY C3 H16 SING N N 39 6MY C7 H17 SING N N 40 6MY C10 H18 SING N N 41 6MY C11 H19 SING N N 42 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 6MY SMILES ACDLabs 12.01 "c1(ccccc1)c3nc(C2OC(CO)C(O)C(C2O)O)nc3" 6MY InChI InChI 1.03 "InChI=1S/C15H18N2O5/c18-7-10-11(19)12(20)13(21)14(22-10)15-16-6-9(17-15)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2,(H,16,17)/t10-,11-,12+,13-,14-/m1/s1" 6MY InChIKey InChI 1.03 QJGQTBOHSOZKLJ-RKQHYHRCSA-N 6MY SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(cn2)c3ccccc3" 6MY SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(cn2)c3ccccc3" 6MY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cnc([nH]2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" 6MY SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cnc([nH]2)C3C(C(C(C(O3)CO)O)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6MY "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1,5-anhydro-1-(5-phenyl-1H-imidazol-2-yl)-D-glucitol" 6MY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-phenyl-1~{H}-imidazol-2-yl)oxane-3,4,5-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6MY "Create component" 2016-05-10 EBI 6MY "Initial release" 2016-08-23 RCSB #